Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene

被引：30
|
作者：
Shakerzadeh, Ehsan [1 ]
Hamadi, Hosein [1 ]
Esrafili, Mehdi D. [2 ]
机构：
[1] Shahid Chamran Univ Ahvaz, Fac Sci, Dept Chem, Ahvaz, Iran
[2] Univ Maragheh, Fac Basic Sci, Dept Chem, POB 55136-553, Maragheh, Iran
来源：
INORGANIC CHEMISTRY COMMUNICATIONS | 2019年 / 106卷
关键词：
CO oxidation; DFT; Mechanism; C24N24; fullerene; Termolecular Eley-Rideal (TER); DENSITY-FUNCTIONAL THEORY; CATALYTIC-OXIDATION; EMBEDDED GRAPHENE; POROUS FULLERENE; DOPED GRAPHENE; PD; WATER; SURFACES; ATOMS; GOLD;
D O I：
10.1016/j.inoche.2019.06.014
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The potential application of a single Fe atom decorated C24N24 fullerene (Fe@C24N24) as a highly active catalyst for the CO oxidation is investigated through the dispersion-corrected DFT calculations. Three different CO oxidation reaction pathways, including the Eley-Rideal (ER), the Langmuir-Hinshelwood (LH) and the termolecular Eley-Rideal (TER) are investigated comparably. Our results indicate that the CO oxidation would like to occur via the TER mechanism owing to its small activation energies. The calculated energy barrier for the rate-determining step of the TER pathway is 0.35 eV. The results reveal that Fe@C24N24 can be regarded as an innovative metal-free catalyst for the low temperature oxidation of toxic CO.
引用
收藏
页码：190 / 196
页数：7
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